NP-MRD: Showing NP-Card for n-{4-[(3,5-dihydroxy-4-{[5-hydroxy-6-methyl-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid (NP0266475)

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Record Information

Version

2.0

Created at

2022-09-08 10:49:46 UTC

Updated at

2022-09-08 10:49:46 UTC

NP-MRD ID

NP0266475

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{4-[(3,5-dihydroxy-4-{[5-hydroxy-6-methyl-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid

Description

N-{4-[(3,5-dihydroxy-4-{[5-hydroxy-6-methyl-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. n-{4-[(3,5-dihydroxy-4-{[5-hydroxy-6-methyl-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid is found in Shigella flexneri. Based on a literature review very few articles have been published on N-{4-[(3,5-dihydroxy-4-{[5-hydroxy-6-methyl-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082212492D          

 57 61  0  0  0  0            999 V2000
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9092   -0.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 30 43  1  0  0  0  0
 24 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 45 54  1  0  0  0  0
 54 55  1  0  0  0  0
 22 56  1  0  0  0  0
 16 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
    4.6863   -0.1413    4.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500    1.0001    3.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    2.1720    4.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610    1.0823    2.6220 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132    0.1793    1.6609 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7971    0.7418    0.2283 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9950    0.0300   -0.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856    0.8575   -1.4600 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6502    0.6222   -2.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    0.4049   -3.7376 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5253   -0.1615   -4.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271   -0.6875   -3.2302 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6372   -1.6026   -2.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    0.1008   -2.2538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2107   -0.5865   -1.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    0.0226   -2.5353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7032   -0.8629   -3.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685   -2.0325   -3.0568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3682   -3.0814   -4.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901   -1.6478   -2.4673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3605   -2.7888   -2.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3347   -0.8643   -1.2260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8544   -1.6325   -0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326   -1.7598    0.8709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9828   -3.1381    1.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574   -3.4001    1.9444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2792   -4.8990    1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2744   -5.1678    2.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393   -3.1160    3.3112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4707   -2.5806    4.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   -2.2389    3.2757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0244   -2.9074    3.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2957   -1.1869    2.1811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2433   -0.2439    2.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658    0.2443   -1.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1130    1.3949   -1.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989    2.3786   -0.7097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0581    2.6671   -0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    3.7278    0.8228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8214    3.6204    1.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939    2.4651    2.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457    5.0459    0.0659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0419    5.3981   -0.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930    4.9180   -0.8685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9565    5.8060   -1.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174    3.5919   -1.4471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8664    3.5244   -2.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    0.5456   -1.1192 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2324    1.7266   -0.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477    0.3377   -0.0553 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9316    1.4325   -0.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -0.0260    1.1657 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3603   -0.5818    0.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0376   -1.7452   -0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4689   -1.0486    1.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1228   -1.1945    1.6324 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5206   -2.0543    2.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -0.9033    4.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876   -0.5568    4.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482    0.2571    5.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4714    2.5443    4.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    0.0696    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339    1.8224    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4716    1.9042   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087    1.3050   -4.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6966    0.6041   -5.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -1.0392   -5.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186   -0.5425   -4.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -1.1117   -4.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866   -2.4103   -3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387    0.9992   -2.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578    0.9582   -3.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   -2.4079   -2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400   -3.8842   -3.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594   -2.6784   -5.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -3.4723   -4.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1884   -0.9913   -3.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3367   -0.4968   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3653   -5.4951    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6311   -5.1388    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8923   -5.8507    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509   -4.0651    3.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2428   -1.6515    4.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -3.1355    4.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249   -0.6693    2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7388    0.1315    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    0.4570   -0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317    2.1134    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9113    3.8114    1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0266475

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(CO)OC(O)C2N=C(C)O)C(O)C(OC2OC(C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H55NO24/c1-7-14(38)25(23(47)31(49-7)54-24-13(33-9(3)37)28(48)51-12(6-36)18(24)42)55-32-27(57-30-22(46)20(44)17(41)11(5-35)53-30)26(15(39)8(2)50-32)56-29-21(45)19(43)16(40)10(4-34)52-29/h7-8,10-32,34-36,38-48H,4-6H2,1-3H3,(H,33,37)

> <INCHI_KEY>
ZZYHJAYODPDSSV-UHFFFAOYSA-N

> <FORMULA>
C32H55NO24

> <MOLECULAR_WEIGHT>
837.775

> <EXACT_MASS>
837.311401655

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
80.1141878653072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[(3,5-dihydroxy-4-{[5-hydroxy-6-methyl-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid

> <JCHEM_LOGP>
-7.390492933999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.470262358961737

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.594391056944735

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649396717809659

> <JCHEM_POLAR_SURFACE_AREA>
398.8800000000001

> <JCHEM_REFRACTIVITY>
174.1122000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(3,5-dihydroxy-4-{[5-hydroxy-6-methyl-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -9.336   3.850   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -12.003   2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -16.631  -1.407   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -17.338   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -16.004   4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -17.338   8.470   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -20.005   6.930   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -20.005   8.470   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -18.672   9.240   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -18.672  10.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -17.338  11.550   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -17.338  13.090   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -20.005  11.550   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -20.005  13.090   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -21.339  10.780   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -22.673  11.550   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -21.339   9.240   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -22.673   8.470   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -20.005   3.850   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -20.005   2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -18.672   1.540   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -17.338  -2.310   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -21.339  -0.000   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -22.673  -0.770   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -21.339   1.540   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -22.673   2.310   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -14.670   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    5   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   56                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   56                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   43                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   43                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   32   42                                                  
CONECT   42   41                                                            
CONECT   43   30   24   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   54                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   45   55                                                  
CONECT   55   54                                                            
CONECT   56   22   16   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Value	Source
N-{4-[(3,5-dihydroxy-4-{[5-hydroxy-6-methyl-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidate	Generator

Chemical Formula

C₃₂H₅₅NO₂₄

Average Mass

837.7750 Da

Monoisotopic Mass

837.31140 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(CO)OC(O)C2N=C(C)O)C(O)C(OC2OC(C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C1O

InChI Identifier

InChI=1S/C32H55NO24/c1-7-14(38)25(23(47)31(49-7)54-24-13(33-9(3)37)28(48)51-12(6-36)18(24)42)55-32-27(57-30-22(46)20(44)17(41)11(5-35)53-30)26(15(39)8(2)50-32)56-29-21(45)19(43)16(40)10(4-34)52-29/h7-8,10-32,34-36,38-48H,4-6H2,1-3H3,(H,33,37)

InChI Key

ZZYHJAYODPDSSV-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Shigella flexneri	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
N-acyl-alpha-hexosamine
Glycosyl compound
O-glycosyl compound
Oxane
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Oxacycle
Acetal
Polyol
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Alcohol
Primary alcohol
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163042958

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{4-[(3,5-dihydroxy-4-{[5-hydroxy-6-methyl-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid (NP0266475)

MOL for NP0266475 (n-{4-[(3,5-dihydroxy-4-{[5-hydroxy-6-methyl-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

3D MOL for NP0266475 (n-{4-[(3,5-dihydroxy-4-{[5-hydroxy-6-methyl-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

3D SDF for NP0266475 (n-{4-[(3,5-dihydroxy-4-{[5-hydroxy-6-methyl-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

3D-SDF for NP0266475 (n-{4-[(3,5-dihydroxy-4-{[5-hydroxy-6-methyl-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

PDB for NP0266475 (n-{4-[(3,5-dihydroxy-4-{[5-hydroxy-6-methyl-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

3D PDB for NP0266475 (n-{4-[(3,5-dihydroxy-4-{[5-hydroxy-6-methyl-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

SMILES for NP0266475 (n-{4-[(3,5-dihydroxy-4-{[5-hydroxy-6-methyl-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

INCHI for NP0266475 (n-{4-[(3,5-dihydroxy-4-{[5-hydroxy-6-methyl-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

Structure for NP0266475 (n-{4-[(3,5-dihydroxy-4-{[5-hydroxy-6-methyl-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)

3D Structure for NP0266475 (n-{4-[(3,5-dihydroxy-4-{[5-hydroxy-6-methyl-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl)oxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}ethanimidic acid)